S-(2-butylsulfanyl-6-methylpyrimidin-4-yl) N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]carbamothioate

C18H22N4O3S2 — CID 135752019

IUPACS-(2-butylsulfanyl-6-methylpyrimidin-4-yl) N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]carbamothioate
SMILESCCCCSc1nc(C)cc(SC(=O)N/N=C/c2cccc(OC)c2O)n1
InChIInChI=1S/C18H22N4O3S2/c1-4-5-9-26-17-20-12(2)10-15(21-17)27-18(24)22-19-11-13-7-6-8-14(25-3)16(13)23/h6-8,10-11,23H,4-5,9H2,1-3H3,(H,22,24)/b19-11+
InChIKeyXPLAGVONFGAFDR-YBFXNURJSA-N
MW406.53 g/mol
LogP4.23
Rot. Bonds8

About S-(2-butylsulfanyl-6-methylpyrimidin-4-yl) N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]carbamothioate

S-(2-butylsulfanyl-6-methylpyrimidin-4-yl) N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]carbamothioate (PubChem CID 135752019) has the molecular formula C18H22N4O3S2 and a molecular weight of 406.53 g/mol. Its IUPAC name is S-(2-butylsulfanyl-6-methylpyrimidin-4-yl) N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]carbamothioate.

Molecular Properties

Compound NameS-(2-butylsulfanyl-6-methylpyrimidin-4-yl) N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]carbamothioate
PubChem CID135752019
Molecular FormulaC18H22N4O3S2
Molecular Weight406.53 g/mol
Exact Mass406.11
IUPAC NameS-(2-butylsulfanyl-6-methylpyrimidin-4-yl) N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]carbamothioate
SMILESCCCCSc1nc(C)cc(SC(=O)N/N=C/c2cccc(OC)c2O)n1
InChIInChI=1S/C18H22N4O3S2/c1-4-5-9-26-17-20-12(2)10-15(21-17)27-18(24)22-19-11-13-7-6-8-14(25-3)16(13)23/h6-8,10-11,23H,4-5,9H2,1-3H3,(H,22,24)/b19-11+
InChIKeyXPLAGVONFGAFDR-YBFXNURJSA-N
XLogP4.23
TPSA96.70 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
CID 135648904
N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]hexanamide
CID 135458849
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]acetamide
CID 135841786
N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]nonanamide
CID 135533696
N-[(2-hydroxy-3-methoxyphenyl)methylideneamino]decanamide
CID 4127873
ethyl N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]carbamate
CID 135458848
N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
CID 136766974
2-(4-butoxyphenoxy)-N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
CID 136766975
2-hydroxy-N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-3-methoxybenzamide
CID 136706071
[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]urea
CID 135666337
N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-2-methylpyridine-4-carboxamide
CID 146020487
2-(4-chlorophenyl)sulfanyl-N-[(2-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
CID 1153906

Frequently Asked Questions

What is the IUPAC name of S-(2-butylsulfanyl-6-methylpyrimidin-4-yl) N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]carbamothioate?
The IUPAC name of S-(2-butylsulfanyl-6-methylpyrimidin-4-yl) N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]carbamothioate (CID 135752019) is S-(2-butylsulfanyl-6-methylpyrimidin-4-yl) N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]carbamothioate.
What is the SMILES notation for S-(2-butylsulfanyl-6-methylpyrimidin-4-yl) N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]carbamothioate?
The canonical SMILES for S-(2-butylsulfanyl-6-methylpyrimidin-4-yl) N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]carbamothioate is CCCCSc1nc(C)cc(SC(=O)N/N=C/c2cccc(OC)c2O)n1.
What is the InChIKey of S-(2-butylsulfanyl-6-methylpyrimidin-4-yl) N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]carbamothioate?
The InChIKey is XPLAGVONFGAFDR-YBFXNURJSA-N. The full InChI is InChI=1S/C18H22N4O3S2/c1-4-5-9-26-17-20-12(2)10-15(21-17)27-18(24)22-19-11-13-7-6-8-14(25-3)16(13)23/h6-8,10-11,23H,4-5,9H2,1-3H3,(H,22,24)/b19-11+.
What are the key properties of S-(2-butylsulfanyl-6-methylpyrimidin-4-yl) N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]carbamothioate?
S-(2-butylsulfanyl-6-methylpyrimidin-4-yl) N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]carbamothioate has a molecular weight of 406.53 g/mol, XLogP of 4.23, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for S-(2-butylsulfanyl-6-methylpyrimidin-4-yl) N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]carbamothioate is sourced from PubChem (CID 135752019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).